1-fluorooctyl nonanoate

C17H33FO2 — CID 175208382

IUPAC1-fluorooctyl nonanoate
SMILESCCCCCCCCC(=O)OC(F)CCCCCCC
InChIInChI=1S/C17H33FO2/c1-3-5-7-9-11-13-15-17(19)20-16(18)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeySYFXVFLKSPPZRR-UHFFFAOYSA-N
MW288.45 g/mol
LogP5.94
Rot. Bonds14

About 1-fluorooctyl nonanoate

1-fluorooctyl nonanoate (PubChem CID 175208382) has the molecular formula C17H33FO2 and a molecular weight of 288.45 g/mol. Its IUPAC name is 1-fluorooctyl nonanoate.

Molecular Properties

Compound Name1-fluorooctyl nonanoate
PubChem CID175208382
Molecular FormulaC17H33FO2
Molecular Weight288.45 g/mol
Exact Mass288.25
IUPAC Name1-fluorooctyl nonanoate
SMILESCCCCCCCCC(=O)OC(F)CCCCCCC
InChIInChI=1S/C17H33FO2/c1-3-5-7-9-11-13-15-17(19)20-16(18)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeySYFXVFLKSPPZRR-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-pentadecanoyloxyoctyl pentadecanoate
CID 140629767
1-icosanoyloxydodecyl icosanoate
CID 121388091
1-octadecanoyloxyoctyl octadecanoate
CID 140629653
1-tridecanoyloxyoctyl tridecanoate
CID 121387970
1-icosanoyloxyoctyl icosanoate
CID 140629763
1-dodecanoyloxyoctyl dodecanoate
CID 140629725
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
1-decanoyloxybutyl decanoate
CID 141030652
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458

Frequently Asked Questions

What is the IUPAC name of 1-fluorooctyl nonanoate?
The IUPAC name of 1-fluorooctyl nonanoate (CID 175208382) is 1-fluorooctyl nonanoate.
What is the SMILES notation for 1-fluorooctyl nonanoate?
The canonical SMILES for 1-fluorooctyl nonanoate is CCCCCCCCC(=O)OC(F)CCCCCCC.
What is the InChIKey of 1-fluorooctyl nonanoate?
The InChIKey is SYFXVFLKSPPZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33FO2/c1-3-5-7-9-11-13-15-17(19)20-16(18)14-12-10-8-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 1-fluorooctyl nonanoate?
1-fluorooctyl nonanoate has a molecular weight of 288.45 g/mol, XLogP of 5.94, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorooctyl nonanoate is sourced from PubChem (CID 175208382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).